3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one

C29H23Cl2N3O2 — CID 67013306

IUPAC3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C29H23Cl2N3O2/c30-23-5-3-7-26(28(23)31)33-16-18-34(19-17-33)29(36)22-11-8-20(9-12-22)10-15-27(35)25-14-13-21-4-1-2-6-24(21)32-25/h1-15H,16-19H2
InChIKeyVYZVSORIEHCLKE-UHFFFAOYSA-N
MW516.43 g/mol
LogP6.40
Rot. Bonds5

About 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one

3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one (PubChem CID 67013306) has the molecular formula C29H23Cl2N3O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one
PubChem CID67013306
Molecular FormulaC29H23Cl2N3O2
Molecular Weight516.43 g/mol
Exact Mass515.12
IUPAC Name3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)c1ccc2ccccc2n1
InChIInChI=1S/C29H23Cl2N3O2/c30-23-5-3-7-26(28(23)31)33-16-18-34(19-17-33)29(36)22-11-8-20(9-12-22)10-15-27(35)25-14-13-21-4-1-2-6-24(21)32-25/h1-15H,16-19H2
InChIKeyVYZVSORIEHCLKE-UHFFFAOYSA-N
XLogP6.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-methoxypiperidine-1-carbonyl)phenyl]-1-quinolin-2-ylprop-2-en-1-one
CID 67013153
(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]-1-quinolin-2-ylprop-2-en-1-one
CID 67013506
(E)-1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11595580
(4-fluorophenyl)-[4-(quinoline-2-carbonyl)piperazin-1-yl]methanone
CID 38388017
phenyl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 23879424
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-quinolin-2-ylpentanamide
CID 162787951
(E)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-3-quinolin-2-ylprop-2-en-1-one
CID 11718577
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinolin-2-amine
CID 11511026

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one (CID 67013306) is 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one is O=C(C=Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)c1ccc2ccccc2n1.
What is the InChIKey of 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one?
The InChIKey is VYZVSORIEHCLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O2/c30-23-5-3-7-26(28(23)31)33-16-18-34(19-17-33)29(36)22-11-8-20(9-12-22)10-15-27(35)25-14-13-21-4-1-2-6-24(21)32-25/h1-15H,16-19H2.
What are the key properties of 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one?
3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one has a molecular weight of 516.43 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]phenyl]-1-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 67013306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).